tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate

C25H25N3O5 — CID 86679894

IUPACtert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate
SMILESCc1cc(-c2nc3cnc(Oc4ccccc4)nc3o2)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C25H25N3O5/c1-15-11-17(12-16(2)21(15)30-14-20(29)33-25(3,4)5)22-27-19-13-26-24(28-23(19)32-22)31-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3
InChIKeyHZQKSGZCXAITMC-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate

tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate (PubChem CID 86679894) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate
PubChem CID86679894
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate
SMILESCc1cc(-c2nc3cnc(Oc4ccccc4)nc3o2)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C25H25N3O5/c1-15-11-17(12-16(2)21(15)30-14-20(29)33-25(3,4)5)22-27-19-13-26-24(28-23(19)32-22)31-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3
InChIKeyHZQKSGZCXAITMC-UHFFFAOYSA-N
XLogP5.41
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate (CID 86679894) is tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate is Cc1cc(-c2nc3cnc(Oc4ccccc4)nc3o2)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate?
The InChIKey is HZQKSGZCXAITMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15-11-17(12-16(2)21(15)30-14-20(29)33-25(3,4)5)22-27-19-13-26-24(28-23(19)32-22)31-18-9-7-6-8-10-18/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate?
tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate has a molecular weight of 447.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate is sourced from PubChem (CID 86679894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).